2VE
(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
| Created: | 2014-02-24 |
| Last modified: | 2014-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 42 |
| Chiral Atom Count | 1 |
| Bond Count | 44 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (2R)-6-bromanyl-9-[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid |
| Formula | C17 H17 Br N2 O5 |
| Molecular Weight | 409.231 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)ccc13)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)CC(CC3)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | IJOMTOSTTHHIJE-SECBINFHSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 73010406 |
| ChEMBL | CHEMBL3577279 |
